(1S,2R,4R,5R)-3-(4-methylphenyl)sulfonyl-3-azatricyclo[3.2.1.02,4]octane

C14H17NO2S — CID 11471038

IUPAC(1S,2R,4R,5R)-3-(4-methylphenyl)sulfonyl-3-azatricyclo[3.2.1.02,4]octane
SMILESCc1ccc(S(=O)(=O)N2[C@@H]3[C@@H]4CC[C@@H](C4)[C@H]32)cc1
InChIInChI=1S/C14H17NO2S/c1-9-2-6-12(7-3-9)18(16,17)15-13-10-4-5-11(8-10)14(13)15/h2-3,6-7,10-11,13-14H,4-5,8H2,1H3/t10-,11+,13-,14-,15?/m1/s1
InChIKeyWMPOHMVSFCYBPX-AARLDXMQSA-N
MW263.36 g/mol
LogP2.17
Rot. Bonds2

About (1S,2R,4R,5R)-3-(4-methylphenyl)sulfonyl-3-azatricyclo[3.2.1.02,4]octane

(1S,2R,4R,5R)-3-(4-methylphenyl)sulfonyl-3-azatricyclo[3.2.1.02,4]octane (PubChem CID 11471038) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is (1S,2R,4R,5R)-3-(4-methylphenyl)sulfonyl-3-azatricyclo[3.2.1.02,4]octane.

Molecular Properties

Compound Name(1S,2R,4R,5R)-3-(4-methylphenyl)sulfonyl-3-azatricyclo[3.2.1.02,4]octane
PubChem CID11471038
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Name(1S,2R,4R,5R)-3-(4-methylphenyl)sulfonyl-3-azatricyclo[3.2.1.02,4]octane
SMILESCc1ccc(S(=O)(=O)N2[C@@H]3[C@@H]4CC[C@@H](C4)[C@H]32)cc1
InChIInChI=1S/C14H17NO2S/c1-9-2-6-12(7-3-9)18(16,17)15-13-10-4-5-11(8-10)14(13)15/h2-3,6-7,10-11,13-14H,4-5,8H2,1H3/t10-,11+,13-,14-,15?/m1/s1
InChIKeyWMPOHMVSFCYBPX-AARLDXMQSA-N
XLogP2.17
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,4R,5S)-3-(4-methylphenyl)sulfonyl-3-azatricyclo[3.2.1.02,4]octane
CID 11076294
(1S,2S,4S,5S)-3-(benzenesulfonyl)-3-azatricyclo[3.2.1.02,4]octane
CID 124920852
3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628
(1S,2R,6S)-2-methoxy-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane
CID 101370816
2,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 11218386
(1S,2R,10S,11R)-6-(4-methylphenyl)sulfonyl-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-3,8-diene
CID 11221529
(1S,2R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-2-ol
CID 102032381
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
(7aR,11aR)-1,4,7-tris-(4-methylphenyl)sulfonyl-2,3,5,6,7a,8,9,10,11,11a-decahydrobenzo[b][1,4,7]triazonine
CID 101249934
(1R,2R,6S,7S,8R,10S)-9-(4-methylphenyl)sulfonyl-4-phenyl-4,9-diazatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 11407172
2-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 43598098

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,5R)-3-(4-methylphenyl)sulfonyl-3-azatricyclo[3.2.1.02,4]octane?
The IUPAC name of (1S,2R,4R,5R)-3-(4-methylphenyl)sulfonyl-3-azatricyclo[3.2.1.02,4]octane (CID 11471038) is (1S,2R,4R,5R)-3-(4-methylphenyl)sulfonyl-3-azatricyclo[3.2.1.02,4]octane.
What is the SMILES notation for (1S,2R,4R,5R)-3-(4-methylphenyl)sulfonyl-3-azatricyclo[3.2.1.02,4]octane?
The canonical SMILES for (1S,2R,4R,5R)-3-(4-methylphenyl)sulfonyl-3-azatricyclo[3.2.1.02,4]octane is Cc1ccc(S(=O)(=O)N2[C@@H]3[C@@H]4CC[C@@H](C4)[C@H]32)cc1.
What is the InChIKey of (1S,2R,4R,5R)-3-(4-methylphenyl)sulfonyl-3-azatricyclo[3.2.1.02,4]octane?
The InChIKey is WMPOHMVSFCYBPX-AARLDXMQSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-9-2-6-12(7-3-9)18(16,17)15-13-10-4-5-11(8-10)14(13)15/h2-3,6-7,10-11,13-14H,4-5,8H2,1H3/t10-,11+,13-,14-,15?/m1/s1.
What are the key properties of (1S,2R,4R,5R)-3-(4-methylphenyl)sulfonyl-3-azatricyclo[3.2.1.02,4]octane?
(1S,2R,4R,5R)-3-(4-methylphenyl)sulfonyl-3-azatricyclo[3.2.1.02,4]octane has a molecular weight of 263.36 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,5R)-3-(4-methylphenyl)sulfonyl-3-azatricyclo[3.2.1.02,4]octane is sourced from PubChem (CID 11471038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).